[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate

C18H23NO4S2 — CID 139551878

IUPAC[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate
SMILESCSc1ccc(/C=C/C=C/C(=O)N2CCC(OS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H23NO4S2/c1-24-17-9-7-15(8-10-17)5-3-4-6-18(20)19-13-11-16(12-14-19)23-25(2,21)22/h3-10,16H,11-14H2,1-2H3/b5-3+,6-4+
InChIKeyFYVXBITXBWQCIB-GGWOSOGESA-N
MW381.52 g/mol
LogP2.95
Rot. Bonds6

About [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate

[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate (PubChem CID 139551878) has the molecular formula C18H23NO4S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate
PubChem CID139551878
Molecular FormulaC18H23NO4S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC Name[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate
SMILESCSc1ccc(/C=C/C=C/C(=O)N2CCC(OS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H23NO4S2/c1-24-17-9-7-15(8-10-17)5-3-4-6-18(20)19-13-11-16(12-14-19)23-25(2,21)22/h3-10,16H,11-14H2,1-2H3/b5-3+,6-4+
InChIKeyFYVXBITXBWQCIB-GGWOSOGESA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate (CID 139551878) is [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate is CSc1ccc(/C=C/C=C/C(=O)N2CCC(OS(C)(=O)=O)CC2)cc1.
What is the InChIKey of [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate?
The InChIKey is FYVXBITXBWQCIB-GGWOSOGESA-N. The full InChI is InChI=1S/C18H23NO4S2/c1-24-17-9-7-15(8-10-17)5-3-4-6-18(20)19-13-11-16(12-14-19)23-25(2,21)22/h3-10,16H,11-14H2,1-2H3/b5-3+,6-4+.
What are the key properties of [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate?
[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate has a molecular weight of 381.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 139551878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).